QCG Examples

The following contains an overview of all QCG example applications of CREST.

Table of contents

• QCG Example 1 - An example for building up solvent shells around a molecule.
• QCG Example 2 - An example for generating an ensemble of microsolvation structures.
• QCG Example 3 - An example for constrained QCG calculations.
• QCG Example 4 - An example for the calculation of Solvation Free Energies with QCG.
• QCG Example 5 - An example for solvating specific atoms and groups of the solute.
• Restarting QCG - A guide on how to restart QCG calculations.